2-amino-3-phenyl-N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]propanamide

C36H37N3O2S — CID 20684814

IUPAC2-amino-3-phenyl-N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]propanamide
SMILESNC(Cc1ccccc1)C(=O)Nc1ccc(-c2sc3ccccc3c2Cc2ccc(OCCN3CCCC3)cc2)cc1
InChIInChI=1S/C36H37N3O2S/c37-33(25-26-8-2-1-3-9-26)36(40)38-29-16-14-28(15-17-29)35-32(31-10-4-5-11-34(31)42-35)24-27-12-18-30(19-13-27)41-23-22-39-20-6-7-21-39/h1-5,8-19,33H,6-7,20-25,37H2,(H,38,40)
InChIKeyREHUQTYXEMLOJU-UHFFFAOYSA-N
MW575.78 g/mol
LogP7.14
Rot. Bonds11

About 2-amino-3-phenyl-N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]propanamide

2-amino-3-phenyl-N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]propanamide (PubChem CID 20684814) has the molecular formula C36H37N3O2S and a molecular weight of 575.78 g/mol. Its IUPAC name is 2-amino-3-phenyl-N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]propanamide.

Molecular Properties

Compound Name2-amino-3-phenyl-N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]propanamide
PubChem CID20684814
Molecular FormulaC36H37N3O2S
Molecular Weight575.78 g/mol
Exact Mass575.26
IUPAC Name2-amino-3-phenyl-N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]propanamide
SMILESNC(Cc1ccccc1)C(=O)Nc1ccc(-c2sc3ccccc3c2Cc2ccc(OCCN3CCCC3)cc2)cc1
InChIInChI=1S/C36H37N3O2S/c37-33(25-26-8-2-1-3-9-26)36(40)38-29-16-14-28(15-17-29)35-32(31-10-4-5-11-34(31)42-35)24-27-12-18-30(19-13-27)41-23-22-39-20-6-7-21-39/h1-5,8-19,33H,6-7,20-25,37H2,(H,38,40)
InChIKeyREHUQTYXEMLOJU-UHFFFAOYSA-N
XLogP7.14
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.78
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine
CID 1635
oxalic acid;N-[2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]acetamide
CID 22462736
2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine
CID 10528448
4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol
CID 18318461
oxalic acid;N-[1-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]propan-2-yl]acetamide
CID 22462760
1-[2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenyl]ethyl]pyrrolidine
CID 10815576
oxalic acid;2-oxo-N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]imidazolidine-4-carboxamide
CID 22462670
1-[2-[4-[3-[(4-bromophenyl)methyl]-1-benzothiophen-2-yl]phenoxy]ethyl]pyrrolidine
CID 18318446
tert-butyl N-[1-oxo-3-phenyl-1-[3-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenoxy]propylamino]propan-2-yl]carbamate
CID 20684832
N,N-dimethyl-2-[4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethanamine
CID 10673017
N-(pyridin-3-ylmethyl)-2-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]ethanamine
CID 20666891
1-[2-[2-nitroso-4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenoxy]ethyl]pyrrolidine
CID 149282906

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-phenyl-N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]propanamide?
The IUPAC name of 2-amino-3-phenyl-N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]propanamide (CID 20684814) is 2-amino-3-phenyl-N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]propanamide.
What is the SMILES notation for 2-amino-3-phenyl-N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]propanamide?
The canonical SMILES for 2-amino-3-phenyl-N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]propanamide is NC(Cc1ccccc1)C(=O)Nc1ccc(-c2sc3ccccc3c2Cc2ccc(OCCN3CCCC3)cc2)cc1.
What is the InChIKey of 2-amino-3-phenyl-N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]propanamide?
The InChIKey is REHUQTYXEMLOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O2S/c37-33(25-26-8-2-1-3-9-26)36(40)38-29-16-14-28(15-17-29)35-32(31-10-4-5-11-34(31)42-35)24-27-12-18-30(19-13-27)41-23-22-39-20-6-7-21-39/h1-5,8-19,33H,6-7,20-25,37H2,(H,38,40).
What are the key properties of 2-amino-3-phenyl-N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]propanamide?
2-amino-3-phenyl-N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]propanamide has a molecular weight of 575.78 g/mol, XLogP of 7.14, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-phenyl-N-[4-[3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-2-yl]phenyl]propanamide is sourced from PubChem (CID 20684814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).